期刊
CHEMICAL SCIENCE
卷 11, 期 19, 页码 4991-4998出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0sc01517b
关键词
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资金
- U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering [DE-SC0012704]
- Center for Mesoscale Transport Properties, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Science [DESC0012673]
- DOE [DE-SC0001137]
- National Science Foundation [1531492]
- U.S. Department of Energy (DOE) [DE-SC0001137] Funding Source: U.S. Department of Energy (DOE)
Tunneled metal oxides such as alpha-Mn8O16 (hollandite) have proven to be compelling candidates for charge-storage materials in high-density batteries. In particular, the tunnels can support one-dimensional chains of K+ ions (which act as structure-stabilizing dopants) and H2O molecules, as these chains are favored by strong H-bonds and electrostatic interactions. In this work, we examine the role of water molecules in enhancing the stability of K+-doped alpha-Mn8O16 (cryptomelane). The combined experimental and theoretical analyses show that for high enough concentrations of water and tunnel-ions, H2O displaces K+ ions from their natural binding sites. This displacement becomes energetically favorable due to the formation of K2+ dimers, thereby modifying the stoichiometric charge of the system. These findings have potentially significant technological implications for the consideration of cryptomelane as a Li+/Na+ battery electrode. Our work establishes the functional role of water in altering the energetics and structural properties of cryptomelane, an observation that has frequently been overlooked in previous studies.
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